68297396
  -OEChem-04262420022D

 80 85  0     1  0  0  0  0  0999 V2000
    4.6783   -5.6667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7674    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    6.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4616    5.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8436    6.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -4.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -6.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    2.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.3228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1686    2.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4436    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    4.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8255    5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5481    5.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391    5.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -6.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -5.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -6.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -6.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030    5.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706    5.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0346    7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -7.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4242    0.8029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056    1.9264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330    2.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -0.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9451    3.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1546    4.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -0.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -3.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -3.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2869   -4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.7613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -2.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -7.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366    5.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    5.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9062    4.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722    4.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6351    5.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -7.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3990    7.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5330    7.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6701    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -8.0914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -7.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -7.6474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -7.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -7.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 40  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 32  1  0  0  0  0
  5 24  1  0  0  0  0
  5 36  1  0  0  0  0
  6 25  1  0  0  0  0
  6 37  1  0  0  0  0
  7 26  1  0  0  0  0
  7 39  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 46  1  0  0  0  0
 10 15  2  0  0  0  0
 11 34  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  0  0  0  0
 13 15  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 18 22  2  0  0  0  0
 18 51  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 38  1  0  0  0  0
 35 38  2  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
 36 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 74  1  0  0  0  0
 43 45  1  0  0  0  0
 43 75  1  0  0  0  0
 44 45  2  0  0  0  0
 44 76  1  0  0  0  0
 45 77  1  0  0  0  0
 46 78  1  0  0  0  0
 46 79  1  0  0  0  0
 46 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68297396

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
963

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABAAAAAAAAAAAAAAAAAAWIAAAAwYMGAAAAAAFgB9AAAHgQEAAAADByh3gIyx7IYFAikAyRiRACD+KBhKjhImDw27JgNJ6LksZuGOCrlwBXq6Afw8P4OIAABCAAAQQBAAAIQAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole

> <PUBCHEM_IUPAC_NAME>
5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]ethoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]ethoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H34N2O8S/c1-38-26-12-10-21(28-20-25(37-45-28)23-18-31(40-3)34(42-5)32(19-23)41-4)16-29(26)43-14-15-44-30-17-22(11-13-27(30)39-2)35-36-24-8-6-7-9-33(24)46-35/h6-13,16-19,28H,14-15,20H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
YPSNDCLYNFXGMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.9

> <PUBCHEM_EXACT_MASS>
642.20358722

> <PUBCHEM_MOLECULAR_FORMULA>
C35H34N2O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
642.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCOC4=C(C=CC(=C4)C5=NC6=CC=CC=C6S5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCOC4=C(C=CC(=C4)C5=NC6=CC=CC=C6S5)OC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
642.20358722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  34  8
1  40  8
11  34  8
11  41  8
12  14  3
14  17  8
14  18  8
16  20  8
16  21  8
17  19  8
18  22  8
19  23  8
20  25  8
21  24  8
22  23  8
24  26  8
25  26  8
29  31  8
29  33  8
30  31  8
30  35  8
33  38  8
35  38  8
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8

$$$$